GENERAL INFO

Title: 000250924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -821.324594661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8180 -2.0770 -0.2917 6.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6359 -144.8250 -106.0261 -11.4752 -4.3422 -8.0199

JOB |

Energies

Energy Value Units
SCF Done: -821.324583330 Eh
Zero-point correction 0.308716 Eh
Thermal correction to Energy 0.329660 Eh
Thermal correction to Enthalpy 0.330604 Eh
Thermal correction to Gibbs Free Energy 0.255834 Eh
Sum of electronic and zero-point Energies -821.015867 Eh
Sum of electronic and thermal Energies -820.994923 Eh
Sum of electronic and thermal Enthalpies -820.993979 Eh
Sum of electronic and thermal Free Energies -821.068749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4308 -2.7465 1.1026 6.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7027 -137.4931 -109.2805 -13.5387 3.1786 12.7109

Report data Creative Commons License
This HTML file Creative Commons License